N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide;N,2-dimethylbutanamide;ethane;1-methoxypropane;3-methylheptane

C51H77ClFN5O5 — CID 177340931

About N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide;N,2-dimethylbutanamide;ethane;1-methoxypropane;3-methylheptane

N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide;N,2-dimethylbutanamide;ethane;1-methoxypropane;3-methylheptane (PubChem CID 177340931) has the molecular formula C51H77ClFN5O5 and a molecular weight of 894.66 g/mol. Its IUPAC name is N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide;N,2-dimethylbutanamide;ethane;1-methoxypropane;3-methylheptane.

Molecular Properties

• Compound Name: N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide;N,2-dimethylbutanamide;ethane;1-methoxypropane;3-methylheptane
• PubChem CID: 177340931
• Molecular Formula: C51H77ClFN5O5
• Molecular Weight: 894.66 g/mol
• Exact Mass: 893.56
• IUPAC Name: N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide;N,2-dimethylbutanamide;ethane;1-methoxypropane;3-methylheptane
• SMILES: C=C1N(C)C=C(C(=O)Nc2ccc(F)c(-c3cccc(-c4cc5c(c(OC)n4)C(C)CC5)c3Cl)c2C)C(=O)N1C.CC.CCC(C)C(=O)NC.CCCCC(C)CC.CCCOC
• InChI: InChI=1S/C31H30ClFN4O3.C8H18.C6H13NO.C4H10O.C2H6/c1-16-10-11-19-14-25(35-30(40-6)26(16)19)20-8-7-9-21(28(20)32)27-17(2)24(13-12-23(27)33)34-29(38)22-15-36(4)18(3)37(5)31(22)39;1-4-6-7-8(3)5-2;1-4-5(2)6(8)7-3;1-3-4-5-2;1-2/h7-9,12-16H,3,10-11H2,1-2,4-6H3,(H,34,38);8H,4-7H2,1-3H3;5H,4H2,1-3H3,(H,7,8);3-4H2,1-2H3;1-2H3
• InChIKey: BQVNVGVHGQDPQX-UHFFFAOYSA-N
• XLogP: 12.34
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.66
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide;N,2-dimethylbutanamide;ethane;1-methoxypropane;3-methylheptane?

The IUPAC name of N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide;N,2-dimethylbutanamide;ethane;1-methoxypropane;3-methylheptane (CID 177340931) is N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide;N,2-dimethylbutanamide;ethane;1-methoxypropane;3-methylheptane.

What is the SMILES notation for N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide;N,2-dimethylbutanamide;ethane;1-methoxypropane;3-methylheptane?

The canonical SMILES for N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide;N,2-dimethylbutanamide;ethane;1-methoxypropane;3-methylheptane is C=C1N(C)C=C(C(=O)Nc2ccc(F)c(-c3cccc(-c4cc5c(c(OC)n4)C(C)CC5)c3Cl)c2C)C(=O)N1C.CC.CCC(C)C(=O)NC.CCCCC(C)CC.CCCOC.

What is the InChIKey of N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide;N,2-dimethylbutanamide;ethane;1-methoxypropane;3-methylheptane?

The InChIKey is BQVNVGVHGQDPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN4O3.C8H18.C6H13NO.C4H10O.C2H6/c1-16-10-11-19-14-25(35-30(40-6)26(16)19)20-8-7-9-21(28(20)32)27-17(2)24(13-12-23(27)33)34-29(38)22-15-36(4)18(3)37(5)31(22)39;1-4-6-7-8(3)5-2;1-4-5(2)6(8)7-3;1-3-4-5-2;1-2/h7-9,12-16H,3,10-11H2,1-2,4-6H3,(H,34,38);8H,4-7H2,1-3H3;5H,4H2,1-3H3,(H,7,8);3-4H2,1-2H3;1-2H3.

What are the key properties of N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide;N,2-dimethylbutanamide;ethane;1-methoxypropane;3-methylheptane?

N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide;N,2-dimethylbutanamide;ethane;1-methoxypropane;3-methylheptane has a molecular weight of 894.66 g/mol, XLogP of 12.34, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-1,3-dimethyl-2-methylidene-4-oxopyrimidine-5-carboxamide;N,2-dimethylbutanamide;ethane;1-methoxypropane;3-methylheptane is sourced from PubChem (CID 177340931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).